Research Seminar “Computing Heat Transport in Organic Semiconductors via Molecular-Based Dynamics Methods”

Presenter: Dr. Jérôme Cornil, Université de Mons, FNRS (National Fund for Scientific Research) Research Director, Mons, Belgium

Abstract: Charge transport processes in organic semiconductors have been widely investigated at both the theoretical and experimental level over the years whereas heat transport has received much less attention. Nevertheless, thermal conductivity appears as a key parameter to be modulated for thermoelectric applications, i.e. to be minimized in thermoelectric generators to sustain a stable thermal gradient and to be maximized for heat management in Peltier coolers. In this context, we will describe how the thermal conductivity can be computed in single crystals made of terthiophene (3T), as prototypical system, based on the three most popular MD approaches. A systematic comparison of the computed values of thermal conductivity and its anisotropy will be carried out and the strengths and weaknesses associated with each method discussed. We will also compare our predictions for other organic semiconductors to corresponding experimental measurements.

Image

Bio Sketch: Jérôme Cornil received a PhD in Chemistry from the University of Mons-Hainaut (Belgium) in 1996 under the supervision of Jean-Luc Brédas. After postdoctoral stays at the University of California at Santa Barbara (with A.J. Heeger) and at MIT (with R.J. Silbey), he obtained a permanent position at the University of Mons as a Senior Researcher of the Belgian National Fund for Scientific Research (FNRS) in 2000. He is now an FNRS Research Director. His research interests mostly deal with the theoretical characterization at the atomistic level of the structural and electronic properties of organic and hybrid materials in their bulk or at interfaces in relation to their use in energy applications.